ChemSpider 2D Image | Methyl 4-bromo-2-furoate | C6H5BrO3

Methyl 4-bromo-2-furoate

  • Molecular FormulaC6H5BrO3
  • Average mass205.006 Da
  • Monoisotopic mass203.942200 Da
  • ChemSpider ID10415755

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Furancarboxylic acid, 4-bromo-, methyl ester [ACD/Index Name]
4-Bromo-2-furoate de méthyle [French] [ACD/IUPAC Name]
4-Bromo-furan-2-carboxylic acid methyl ester
58235-80-6 [RN]
Methyl 4-bromo-2-furoate [ACD/IUPAC Name]
Methyl 4-bromofuran-2-carboxylate
Methyl-4-brom-2-furoat [German] [ACD/IUPAC Name]
MFCD00092559 [MDL number]
[58235-80-6] [RN]
17288-35-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 228.1±20.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.5±3.0 kJ/mol
    Flash Point: 91.7±21.8 °C
    Index of Refraction: 1.514
    Molar Refractivity: 38.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 21.87
    ACD/KOC (pH 5.5): 316.75
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 21.87
    ACD/KOC (pH 7.4): 316.75
    Polar Surface Area: 39 Å2
    Polarizability: 15.1±0.5 10-24cm3
    Surface Tension: 39.5±3.0 dyne/cm
    Molar Volume: 126.3±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.164  (Modified Grain method)
    Subcooled liquid VP: 0.166 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1106
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9756.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.000E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -3.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7138
   Biowin2 (Non-Linear Model)     :   0.9241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7503  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6296
   Biowin6 (MITI Non-Linear Model):   0.6932
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7375
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  22.1 Pa (0.166 mm Hg)
  Log Koa (Koawin est  ): 5.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-007 
       Octanol/air (Koa) model:  3.01E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.9E-006 
       Mackay model           :  1.08E-005 
       Octanol/air (Koa) model:  2.41E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4086 E-12 cm3/molecule-sec
      Half-Life =     1.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.264 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.87E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.08
      Log Koc:  1.833 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.048E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.574  days   
  Kb Half-Life at pH 7:       2.096  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.717 (BCF = 5.211)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      62.21  hours   (2.592 days)
    Half-Life from Model Lake :      798.7  hours   (33.28 days)

 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                0.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.86            30.5         1000       
   Water     33.2            360          1000       
   Soil      63.8            720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 397 hr

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